N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide

C24H33N3O4 — CID 59864557

About N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide

N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide (PubChem CID 59864557) has the molecular formula C24H33N3O4 and a molecular weight of 439.62 g/mol. Its IUPAC name is N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
• PubChem CID: 59864557
• Molecular Formula: C24H33N3O4
• Molecular Weight: 439.62 g/mol
• Exact Mass: 439.32
• IUPAC Name: N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide
• SMILES: [2H]C([2H])([2H])Oc1ccccc1OCC([2H])(O)C([2H])([2H])N1CCN(CC(=O)Nc2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])CC1
• InChI: InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/i1D3,2D3,3D3,15D2,20D
• InChIKey: XKLMZUWKNUAPSZ-SEYZCTLFSA-N
• XLogP: 2.31
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.62
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide (CID 59864557) is N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide is [2H]C([2H])([2H])Oc1ccccc1OCC([2H])(O)C([2H])([2H])N1CCN(CC(=O)Nc2c(C([2H])([2H])[2H])cccc2C([2H])([2H])[2H])CC1.

What is the InChIKey of N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide?

The InChIKey is XKLMZUWKNUAPSZ-SEYZCTLFSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/i1D3,2D3,3D3,15D2,20D.

What are the key properties of N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide?

N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 439.62 g/mol, XLogP of 2.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-bis(trideuteriomethyl)phenyl]-2-[4-[1,1,2-trideuterio-2-hydroxy-3-[2-(trideuteriomethoxy)phenoxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 59864557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).